5-amino-2,3-bis(trifluoromethyl)benzoyl chloride

C9H4ClF6NO — CID 134629225

IUPAC5-amino-2,3-bis(trifluoromethyl)benzoyl chloride
SMILESNc1cc(C(=O)Cl)c(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C9H4ClF6NO/c10-7(18)4-1-3(17)2-5(8(11,12)13)6(4)9(14,15)16/h1-2H,17H2
InChIKeyMMLFCUFTIDCBND-UHFFFAOYSA-N
MW291.58 g/mol
LogP3.69
Rot. Bonds1

About 5-amino-2,3-bis(trifluoromethyl)benzoyl chloride

5-amino-2,3-bis(trifluoromethyl)benzoyl chloride (PubChem CID 134629225) has the molecular formula C9H4ClF6NO and a molecular weight of 291.58 g/mol. Its IUPAC name is 5-amino-2,3-bis(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name5-amino-2,3-bis(trifluoromethyl)benzoyl chloride
PubChem CID134629225
Molecular FormulaC9H4ClF6NO
Molecular Weight291.58 g/mol
Exact Mass290.99
IUPAC Name5-amino-2,3-bis(trifluoromethyl)benzoyl chloride
SMILESNc1cc(C(=O)Cl)c(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C9H4ClF6NO/c10-7(18)4-1-3(17)2-5(8(11,12)13)6(4)9(14,15)16/h1-2H,17H2
InChIKeyMMLFCUFTIDCBND-UHFFFAOYSA-N
XLogP3.69
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.58
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-2,5-bis(trifluoromethyl)benzoyl chloride
CID 134624066
5-amino-2-chloro-3-(trifluoromethyl)benzoic acid
CID 134413268
1-[5-amino-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone
CID 171025688
4-amino-2-fluoro-6-(trifluoromethyl)benzoic acid
CID 19986954
4-methyl-2-(trifluoromethyl)benzoyl chloride
CID 2775606
5-methyl-2,3-bis(trifluoromethyl)benzoic acid
CID 119020616
2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride
CID 118828279
4-chloro-5-fluoro-2-(trifluoromethyl)benzoyl chloride
CID 171009076
5-methoxy-2,3-bis(trifluoromethyl)benzamide
CID 118854542
1-[5-bromo-2,3-bis(trifluoromethyl)phenyl]ethanone
CID 118809446
6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl chloride
CID 87455847
5-amino-2-chlorobenzoyl chloride
CID 86092283

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,3-bis(trifluoromethyl)benzoyl chloride?
The IUPAC name of 5-amino-2,3-bis(trifluoromethyl)benzoyl chloride (CID 134629225) is 5-amino-2,3-bis(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 5-amino-2,3-bis(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 5-amino-2,3-bis(trifluoromethyl)benzoyl chloride is Nc1cc(C(=O)Cl)c(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 5-amino-2,3-bis(trifluoromethyl)benzoyl chloride?
The InChIKey is MMLFCUFTIDCBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF6NO/c10-7(18)4-1-3(17)2-5(8(11,12)13)6(4)9(14,15)16/h1-2H,17H2.
What are the key properties of 5-amino-2,3-bis(trifluoromethyl)benzoyl chloride?
5-amino-2,3-bis(trifluoromethyl)benzoyl chloride has a molecular weight of 291.58 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,3-bis(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 134629225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).